Lithocholic-2,2,4,4-d4 Acid 3-sulfate (sodium salt)

Lithocholic-2,2,4,4-d4 acid 3-sulfate is intended for use as an internal standard for the quantification of lithocholic acid 3-sulfate (Cay-20676) by GC- or LC-MS. Lithocholic acid 3-sulfate is a metabolite of the secondary bile acid lithocholic acid (Cay-20253). It is water soluble and the primary form of lithocholic acid in the bile duct. Lithocholic acid 3-sulfate forms a complex with calcium in vitro. Biliary secretion of lithocholic acid 3-sulfate is increased in a rat model of diabetes induced by streptozotocin (Cay-13104). InChI: InChI=1S/C24H40O6S.2Na/c1-15(4-9-22(25)26)19-7-8-20-18-6-5-16-14-17(30-31(27,28)29)10-12-23(16,2)21(18)11-13-24(19,20)3,,/h15-21H,4-14H2,1-3H3,(H,25,26)(H,27,28,29),,/q,2*+1/p-2/t15-,16-,17-,18+,19-,20+,21+,23+,24-,,/m1../s1/i10D2,14D2,,, InChIKey: KFMFANFNCYFOLB-SKPZMJOGSA-L, SMILES: C[C@@]12[C@](CC[C@]2([H])[C@@H](CCC([O-])=O)C)([H])[C@@]3([H])[C@@](CC1)([H])[C@@]4([C@](C([2H])([2H])[C@@H](C([2H])([2H])C4)OS(=O)([O-])=O)([H])CC3)C.[Na+].[Na+]